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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NNCH3 ((E)-1,2-Dimethyldiazene)
1AG C2H
1910171554
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+ INChIKey=JCCAVOLDXDEODY-ONEGZZNKSA-N
MP3/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3770 |
0.4955 |
0.0000 |
|
0.4286 |
0.4516 |
0.0000 |
| N2 |
-0.3770 |
-0.4955 |
0.0000 |
|
-0.4286 |
-0.4516 |
0.0000 |
| C3 |
-0.3770 |
1.7549 |
0.0000 |
|
1.7927 |
-0.0906 |
0.0000 |
| C4 |
0.3770 |
-1.7549 |
0.0000 |
|
-1.7927 |
0.0906 |
0.0000 |
| H5 |
-1.4571 |
1.5830 |
0.0000 |
|
1.7963 |
-1.1843 |
0.0000 |
| H6 |
1.4571 |
-1.5830 |
0.0000 |
|
-1.7963 |
1.1843 |
0.0000 |
| H7 |
-0.0767 |
2.3250 |
0.8841 |
|
2.3072 |
0.2973 |
0.8841 |
| H8 |
-0.0767 |
2.3250 |
-0.8841 |
|
2.3072 |
0.2973 |
-0.8841 |
| H9 |
0.0767 |
-2.3250 |
0.8841 |
|
-2.3072 |
-0.2973 |
0.8841 |
| H10 |
0.0767 |
-2.3250 |
-0.8841 |
|
-2.3072 |
-0.2973 |
-0.8841 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2452 |
1.4679 |
2.2504 |
2.1323 |
2.3424 |
2.0820 |
2.0820 |
2.9710 |
2.9710 |
| N2 |
1.2452 |
| 2.2504 |
1.4679 |
2.3424 |
2.1323 |
2.9710 |
2.9710 |
2.0820 |
2.0820 |
| C3 |
1.4679 |
2.2504 |
| 3.5899 |
1.0937 |
3.8087 |
1.0940 |
1.0940 |
4.1992 |
4.1992 |
| C4 |
2.2504 |
1.4679 |
3.5899 |
| 3.8087 |
1.0937 |
4.1992 |
4.1992 |
1.0940 |
1.0940 |
| H5 |
2.1323 |
2.3424 |
1.0937 |
3.8087 |
| 4.3031 |
1.7993 |
1.7993 |
4.2904 |
4.2904 |
| H6 |
2.3424 |
2.1323 |
3.8087 |
1.0937 |
4.3031 |
| 4.2904 |
4.2904 |
1.7993 |
1.7993 |
| H7 |
2.0820 |
2.9710 |
1.0940 |
4.1992 |
1.7993 |
4.2904 |
| 1.7682 |
4.6525 |
4.9772 |
| H8 |
2.0820 |
2.9710 |
1.0940 |
4.1992 |
1.7993 |
4.2904 |
1.7682 |
| 4.9772 |
4.6525 |
| H9 |
2.9710 |
2.0820 |
4.1992 |
1.0940 |
4.2904 |
1.7993 |
4.6525 |
4.9772 |
| 1.7682 |
| H10 |
2.9710 |
2.0820 |
4.1992 |
1.0940 |
4.2904 |
1.7993 |
4.9772 |
4.6525 |
1.7682 |
|
Maximum atom distance is 4.9772Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
111.822 |
|
N2 |
N1 |
C3 |
111.822 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
111.867 |
|
N1 |
C3 |
H7 |
107.824 |
|
N1 |
C3 |
H8 |
107.824 |
|
N2 |
C4 |
H6 |
111.867 |
|
N2 |
C4 |
H9 |
107.824 |
|
N2 |
C4 |
H10 |
107.824 |
|
H5 |
C3 |
H7 |
110.670 |
|
H5 |
C3 |
H8 |
110.670 |
|
H6 |
C4 |
H9 |
110.670 |
|
H6 |
C4 |
H10 |
110.670 |
|
H7 |
C3 |
H8 |
107.831 |
|
H9 |
C4 |
H10 |
107.831 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.